6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 498835
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1([nH]nc(c1)CN1CCN(c2ncc(C(=O)N)cc2)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O/c1-18(2,3)15-10-14(21-22-15)12-23-6-8-24(9-7-23)16-5-4-13(11-20-16)17(19)25/h4-5,10-11H,6-9,12H2,1-3H3,(H2,19,25)(H,21,22)
• InChIKey: ZEPXHFGOOBBLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1075308
• LogD (pH = 7.4): 1.714078
• Log P: 1.731021
• Molar Refractivity: 100.0929 cm^3
• Polarizability: 37.098156 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.73
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5